CID 13607383

Rac-(1r,4r)-4-carbamoylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H13NO3
SMILES
C1CC(CCC1C(=O)N)C(=O)O
InChI
InChI=1S/C8H13NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12)
InChIKey
ZATPPBWCNUNFLZ-UHFFFAOYSA-N
Compound name
4-carbamoylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

171.08954 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.096816 136.6
[M+Na]+ 194.078758 140.9
[M-H]- 170.082264 137.7
[M+NH4]+ 189.123363 155.2
[M+K]+ 210.052698 139.9
[M+H-H2O]+ 154.086800 131.2
[M+HCOO]- 216.087741 155.0
[M+CH3COO]- 230.103391 178.4
[M+Na-2H]- 192.064206 137.9
[M]+ 171.08899142 130.2
[M]- 171.09008858 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe